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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 412 by mmeineke, Wed Mar 26 21:50:33 2003 UTC vs.
Revision 438 by chuckv, Mon Mar 31 21:50:59 2003 UTC

# Line 88 | Line 88 | void SimSetup::createSim( void ){
88            
89  
90  
91 <  if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF();
92 <  else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
93 <  else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
91 >  if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
92    else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
93    else{
94      sprintf( painCave.errMsg,
# Line 242 | Line 240 | void SimSetup::createSim( void ){
240  
241    globalIndex = mpiSim->divideLabor();
242  
245 –
246 –
243    // set up the local variables
244    
245    int localMol, allMol;
246    int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
247 +
248 +  int* mol2proc = mpiSim->getMolToProcMap();
249 +  int* molCompType = mpiSim->getMolComponentType();
250    
251    allMol = 0;
252    localMol = 0;
# Line 259 | Line 258 | void SimSetup::createSim( void ){
258  
259      for( j=0; j<components_nmol[i]; j++ ){
260        
261 <      if( mpiSim->getMyMolStart() <= allMol &&
263 <          allMol <= mpiSim->getMyMolEnd() ){
261 >      if( mol2proc[j] == worldRank ){
262          
263          local_atoms +=    comp_stamps[i]->getNAtoms();
264          local_bonds +=    comp_stamps[i]->getNBonds();
# Line 279 | Line 277 | void SimSetup::createSim( void ){
277    if( local_atoms != simnfo->n_atoms ){
278      sprintf( painCave.errMsg,
279               "SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
280 <             " localAtom (%d) are note equal.\n",
280 >             " localAtom (%d) are not equal.\n",
281               simnfo->n_atoms,
282               local_atoms );
283      painCave.isFatal = 1;
# Line 304 | Line 302 | void SimSetup::createSim( void ){
302    Atom::createArrays(simnfo->n_atoms);
303    the_atoms = new Atom*[simnfo->n_atoms];
304    the_molecules = new Molecule[simnfo->n_mol];
305 +  int molIndex;
306 +
307 +  // initialize the molecule's stampID's
308 +
309 + #ifdef IS_MPI
310 +  
311 +
312 +  molIndex = 0;
313 +  for(i=0; i<mpiSim->getTotNmol(); i++){
314 +    
315 +    if(mol2proc[i] == worldRank ){
316 +      the_molecules[molIndex].setStampID( molCompType[i] );
317 +      the_molecules[molIndex].setMyIndex( molIndex );
318 +      molIndex++;
319 +    }
320 +  }
321  
322 + #else // is_mpi
323 +  
324 +  molIndex = 0;
325 +  for(i=0; i<n_components; i++){
326 +    for(j=0; j<components_nmol[i]; j++ ){
327 +      the_molecules[molIndex].setStampID( i );
328 +      the_molecules[molIndex].setMyIndex( molIndex );
329 +      molIndex++;
330 +    }
331 +  }
332 +    
333  
334 + #endif // is_mpi
335 +
336 +
337    if( simnfo->n_SRI ){
338 +    
339 +    std::cerr << "n_SRI = " << simnfo->n_SRI << "\n";
340 +    
341      Exclude::createArray(simnfo->n_SRI);
342      the_excludes = new Exclude*[simnfo->n_SRI];
343 +    for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
344      simnfo->globalExcludes = new int;
345 <    simnfo->n_exclude = tot_SRI;
345 >    simnfo->n_exclude = simnfo->n_SRI;
346    }
347    else{
348      
# Line 326 | Line 358 | void SimSetup::createSim( void ){
358    // set the arrays into the SimInfo object
359  
360    simnfo->atoms = the_atoms;
361 <  simnfo->sr_interactions = the_sris;
361 >  simnfo->molecules = the_molecules;
362    simnfo->nGlobalExcludes = 0;
363    simnfo->excludes = the_excludes;
364  
# Line 383 | Line 415 | void SimSetup::createSim( void ){
415  
416    the_ff->setSimInfo( simnfo );
417  
418 <  makeAtoms();
418 >  makeMolecules();
419    simnfo->identArray = new int[simnfo->n_atoms];
420    for(i=0; i<simnfo->n_atoms; i++){
421      simnfo->identArray[i] = the_atoms[i]->getIdent();
422    }
423    
392 –  if( tot_bonds ){
393 –    makeBonds();
394 –  }
395 –
396 –  if( tot_bends ){
397 –    makeBends();
398 –  }
399 –
400 –  if( tot_torsions ){
401 –    makeTorsions();
402 –  }
403 –
404 –
424    if (the_globals->getUseRF() ) {
425      simnfo->useReactionField = 1;
426    
# Line 638 | Line 657 | void SimSetup::createSim( void ){
657  
658   //   new AllLong( simnfo );
659  
641 –  if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff );
642 –  if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff );
660    if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
661    if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
662  
663 + #ifdef IS_MPI
664 +  mpiSim->mpiRefresh();
665 + #endif
666  
647 –
667    // initialize the Fortran
668 <  
668 >
669 >
670    simnfo->refreshSim();
671    
672    if( !strcmp( simnfo->mixingRule, "standard") ){
# Line 683 | Line 703 | void SimSetup::makeMolecules( void ){
703    BondStamp* currentBond;
704    BendStamp* currentBend;
705    TorsionStamp* currentTorsion;
706 +
707 +  bond_pair* theBonds;
708 +  bend_set* theBends;
709 +  torsion_set* theTorsions;
710 +
711    
712    //init the forceField paramters
713  
714    the_ff->readParams();
715  
716    
717 <  // init the molecules
717 >  // init the atoms
718  
719 +  double ux, uy, uz, u, uSqr;
720 +  
721    atomOffset = 0;
722    excludeOffset = 0;
723    for(i=0; i<simnfo->n_mol; i++){
# Line 707 | Line 734 | void SimSetup::makeMolecules( void ){
734      info.myExcludes = &the_excludes[excludeOffset];
735      info.myBonds = new Bond*[info.nBonds];
736      info.myBends = new Bend*[info.nBends];
737 <    info.myTorsions = new Torsions*[info.nTorsions];
737 >    info.myTorsions = new Torsion*[info.nTorsions];
738  
739      theBonds = new bond_pair[info.nBonds];
740      theBends = new bend_set[info.nBends];
# Line 717 | Line 744 | void SimSetup::makeMolecules( void ){
744      
745      for(j=0; j<info.nAtoms; j++){
746        
747 <      currentAtom = theComponents[stampID]->getAtom( j );
747 >      currentAtom = comp_stamps[stampID]->getAtom( j );
748        if( currentAtom->haveOrientation() ){
749          
750          dAtom = new DirectionalAtom(j + atomOffset);
# Line 758 | Line 785 | void SimSetup::makeMolecules( void ){
785        theBonds[j].a = currentBond->getA() + atomOffset;
786        theBonds[j].b = currentBond->getB() + atomOffset;
787  
788 <      exI = theBonds[i].a;
789 <      exJ = theBonds[i].b;
788 >      exI = theBonds[j].a;
789 >      exJ = theBonds[j].b;
790  
791        // exclude_I must always be the smaller of the pair
792        if( exI > exJ ){
# Line 775 | Line 802 | void SimSetup::makeMolecules( void ){
802        
803        the_excludes[j+excludeOffset]->setPair( exI, exJ );
804   #else  // isn't MPI
805 +
806        the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
807   #endif  //is_mpi
808      }
# Line 790 | Line 818 | void SimSetup::makeMolecules( void ){
818            
819        if( currentBend->haveExtras() ){
820              
821 <        extras = current_bend->getExtras();
821 >        extras = currentBend->getExtras();
822          current_extra = extras;
823              
824          while( current_extra != NULL ){
# Line 812 | Line 840 | void SimSetup::makeMolecules( void ){
840                
841              default:
842                sprintf( painCave.errMsg,
843 <                       "SimSetup Error: ghostVectorSource was neiter a "
843 >                       "SimSetup Error: ghostVectorSource was neither a "
844                         "double nor an int.\n"
845                         "-->Bend[%d] in %s\n",
846                         j, comp_stamps[stampID]->getID() );
# Line 897 | Line 925 | void SimSetup::makeMolecules( void ){
925      excludeOffset += info.nTorsions;
926  
927      
928 +    // send the arrays off to the forceField for init.
929  
930 <
931 <
932 <
933 <
905 <
906 < void SimSetup::makeAtoms( void ){
907 <
908 <  int i, j, k, index;
909 <  double ux, uy, uz, uSqr, u;
910 <  AtomStamp* current_atom;
911 <
912 <  DirectionalAtom* dAtom;
913 <  int molIndex, molStart, molEnd, nMemb, lMolIndex;
914 <
915 <  lMolIndex = 0;
916 <  molIndex = 0;
917 <  index = 0;
918 <  for( i=0; i<n_components; i++ ){
930 >    the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
931 >    the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
932 >    the_ff->initializeBends( info.nBends, info.myBends, theBends );
933 >    the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
934  
920 –    for( j=0; j<components_nmol[i]; j++ ){
935  
936 < #ifdef IS_MPI
923 <      if( mpiSim->getMyMolStart() <= molIndex &&
924 <          molIndex <= mpiSim->getMyMolEnd() ){
925 < #endif // is_mpi        
926 <
927 <        molStart = index;
928 <        nMemb = comp_stamps[i]->getNAtoms();
929 <        for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){
930 <          
931 <          current_atom = comp_stamps[i]->getAtom( k );
932 <          if( current_atom->haveOrientation() ){
933 <            
934 <            dAtom = new DirectionalAtom(index);
935 <            simnfo->n_oriented++;
936 <            the_atoms[index] = dAtom;
937 <            
938 <            ux = current_atom->getOrntX();
939 <            uy = current_atom->getOrntY();
940 <            uz = current_atom->getOrntZ();
941 <            
942 <            uSqr = (ux * ux) + (uy * uy) + (uz * uz);
943 <            
944 <            u = sqrt( uSqr );
945 <            ux = ux / u;
946 <            uy = uy / u;
947 <            uz = uz / u;
948 <            
949 <            dAtom->setSUx( ux );
950 <            dAtom->setSUy( uy );
951 <            dAtom->setSUz( uz );
952 <          }
953 <          else{
954 <            the_atoms[index] = new GeneralAtom(index);
955 <          }
956 <          the_atoms[index]->setType( current_atom->getType() );
957 <          the_atoms[index]->setIndex( index );
958 <          
959 <          // increment the index and repeat;
960 <          index++;
961 <        }
962 <        
963 <        molEnd = index -1;
964 <        the_molecules[lMolIndex].setNMembers( nMemb );
965 <        the_molecules[lMolIndex].setStartAtom( molStart );
966 <        the_molecules[lMolIndex].setEndAtom( molEnd );
967 <        the_molecules[lMolIndex].setStampID( i );
968 <        lMolIndex++;
969 <
970 < #ifdef IS_MPI
971 <      }
972 < #endif //is_mpi
973 <      
974 <      molIndex++;
975 <    }
976 <  }
977 <
978 < #ifdef IS_MPI
979 <    for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] );
980 <    
981 <    delete[] globalIndex;
982 <
983 <    mpiSim->mpiRefresh();
984 < #endif //IS_MPI
985 <          
986 <  the_ff->initializeAtoms();
987 < }
988 <
989 < void SimSetup::makeBonds( void ){
990 <
991 <  int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
992 <  bond_pair* the_bonds;
993 <  BondStamp* current_bond;
994 <
995 <  the_bonds = new bond_pair[tot_bonds];
996 <  index = 0;
997 <  offset = 0;
998 <  molIndex = 0;
999 <
1000 <  for( i=0; i<n_components; i++ ){
1001 <
1002 <    for( j=0; j<components_nmol[i]; j++ ){
1003 <
1004 < #ifdef IS_MPI
1005 <      if( mpiSim->getMyMolStart() <= molIndex &&
1006 <          molIndex <= mpiSim->getMyMolEnd() ){
1007 < #endif // is_mpi        
1008 <        
1009 <        for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){
1010 <          
1011 <          current_bond = comp_stamps[i]->getBond( k );
1012 <          the_bonds[index].a = current_bond->getA() + offset;
1013 <          the_bonds[index].b = current_bond->getB() + offset;
1014 <
1015 <          exI = the_bonds[index].a;
1016 <          exJ = the_bonds[index].b;
1017 <
1018 <          // exclude_I must always be the smaller of the pair
1019 <          if( exI > exJ ){
1020 <            tempEx = exI;
1021 <            exI = exJ;
1022 <            exJ = tempEx;
1023 <          }
1024 <
1025 <          
1026 < #ifdef IS_MPI
1027 <
1028 <          the_excludes[index*2] =    
1029 <            the_atoms[exI]->getGlobalIndex() + 1;
1030 <          the_excludes[index*2 + 1] =
1031 <            the_atoms[exJ]->getGlobalIndex() + 1;
936 >    the_molecules[i].initialize( info );
937  
1033 – #else  // isn't MPI
1034 –          
1035 –          the_excludes[index*2] =     exI + 1;
1036 –          the_excludes[index*2 + 1] = exJ + 1;
1037 –          // fortran index from 1 (hence the +1 in the indexing)
1038 – #endif  //is_mpi
1039 –          
1040 –          // increment the index and repeat;
1041 –          index++;
1042 –        }
1043 –        offset += comp_stamps[i]->getNAtoms();
1044 –        
1045 – #ifdef IS_MPI
1046 –      }
1047 – #endif //is_mpi
1048 –      
1049 –      molIndex++;
1050 –    }      
1051 –  }
938  
939 <  the_ff->initializeBonds( the_bonds );
940 < }
941 <
942 < void SimSetup::makeBends( void ){
1057 <
1058 <  int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
1059 <  bend_set* the_bends;
1060 <  BendStamp* current_bend;
1061 <  LinkedAssign* extras;
1062 <  LinkedAssign* current_extra;
1063 <  
1064 <
1065 <  the_bends = new bend_set[tot_bends];
1066 <  index = 0;
1067 <  offset = 0;
1068 <  molIndex = 0;
1069 <  for( i=0; i<n_components; i++ ){
1070 <
1071 <    for( j=0; j<components_nmol[i]; j++ ){
1072 <
1073 < #ifdef IS_MPI
1074 <      if( mpiSim->getMyMolStart() <= molIndex &&
1075 <          molIndex <= mpiSim->getMyMolEnd() ){
1076 < #endif // is_mpi        
1077 <
1078 <        for( k=0; k<comp_stamps[i]->getNBends(); k++ ){
1079 <          
1080 <          current_bend = comp_stamps[i]->getBend( k );
1081 <          the_bends[index].a = current_bend->getA() + offset;
1082 <          the_bends[index].b = current_bend->getB() + offset;
1083 <          the_bends[index].c = current_bend->getC() + offset;
1084 <          
1085 <          if( current_bend->haveExtras() ){
1086 <            
1087 <            extras = current_bend->getExtras();
1088 <            current_extra = extras;
1089 <            
1090 <            while( current_extra != NULL ){
1091 <              if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
1092 <                
1093 <                switch( current_extra->getType() ){
1094 <                  
1095 <                case 0:
1096 <                  the_bends[index].ghost =
1097 <                    current_extra->getInt() + offset;
1098 <                  the_bends[index].isGhost = 1;
1099 <                  break;
1100 <                  
1101 <                case 1:
1102 <                  the_bends[index].ghost =
1103 <                    (int)current_extra->getDouble() + offset;
1104 <                  the_bends[index].isGhost = 1;
1105 <                  break;
1106 <                  
1107 <                default:
1108 <                  sprintf( painCave.errMsg,
1109 <                           "SimSetup Error: ghostVectorSource was neiter a "
1110 <                           "double nor an int.\n"
1111 <                           "-->Bend[%d] in %s\n",
1112 <                           k, comp_stamps[i]->getID() );
1113 <                  painCave.isFatal = 1;
1114 <                  simError();
1115 <                }
1116 <              }
1117 <              
1118 <              else{
1119 <                
1120 <                sprintf( painCave.errMsg,
1121 <                         "SimSetup Error: unhandled bend assignment:\n"
1122 <                         "    -->%s in Bend[%d] in %s\n",
1123 <                         current_extra->getlhs(),
1124 <                         k, comp_stamps[i]->getID() );
1125 <                painCave.isFatal = 1;
1126 <                simError();
1127 <              }
1128 <              
1129 <              current_extra = current_extra->getNext();
1130 <            }
1131 <          }
1132 <          
1133 <          if( !the_bends[index].isGhost ){
1134 <            
1135 <            exI = the_bends[index].a;
1136 <            exJ = the_bends[index].c;
1137 <          }
1138 <          else{
1139 <            
1140 <            exI = the_bends[index].a;
1141 <            exJ = the_bends[index].b;
1142 <          }
1143 <          
1144 <          // exclude_I must always be the smaller of the pair
1145 <          if( exI > exJ ){
1146 <            tempEx = exI;
1147 <            exI = exJ;
1148 <            exJ = tempEx;
1149 <          }
1150 <
1151 <
1152 < #ifdef IS_MPI
1153 <
1154 <          the_excludes[(index + tot_bonds)*2] =    
1155 <            the_atoms[exI]->getGlobalIndex() + 1;
1156 <          the_excludes[(index + tot_bonds)*2 + 1] =
1157 <            the_atoms[exJ]->getGlobalIndex() + 1;
1158 <          
1159 < #else  // isn't MPI
1160 <          
1161 <          the_excludes[(index + tot_bonds)*2] =     exI + 1;
1162 <          the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1;
1163 <          // fortran index from 1 (hence the +1 in the indexing)
1164 < #endif  //is_mpi
1165 <          
1166 <          
1167 <          // increment the index and repeat;
1168 <          index++;
1169 <        }
1170 <        offset += comp_stamps[i]->getNAtoms();
1171 <        
1172 < #ifdef IS_MPI
1173 <      }
1174 < #endif //is_mpi
1175 <
1176 <      molIndex++;
1177 <    }
939 >    atomOffset += info.nAtoms;
940 >    delete[] theBonds;
941 >    delete[] theBends;
942 >    delete[] theTorsions;
943    }
944  
945   #ifdef IS_MPI
946 <  sprintf( checkPointMsg,
1182 <           "Successfully created the bends list.\n" );
946 >  sprintf( checkPointMsg, "all molecules initialized succesfully" );
947    MPIcheckPoint();
948   #endif // is_mpi
1185 –  
949  
950 <  the_ff->initializeBends( the_bends );
951 < }
950 >  // clean up the forcefield
951 >  the_ff->calcRcut();
952 >  the_ff->cleanMe();
953  
1190 – void SimSetup::makeTorsions( void ){
1191 –
1192 –  int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
1193 –  torsion_set* the_torsions;
1194 –  TorsionStamp* current_torsion;
1195 –
1196 –  the_torsions = new torsion_set[tot_torsions];
1197 –  index = 0;
1198 –  offset = 0;
1199 –  molIndex = 0;
1200 –  for( i=0; i<n_components; i++ ){
1201 –
1202 –    for( j=0; j<components_nmol[i]; j++ ){
1203 –
1204 – #ifdef IS_MPI
1205 –      if( mpiSim->getMyMolStart() <= molIndex &&
1206 –          molIndex <= mpiSim->getMyMolEnd() ){
1207 – #endif // is_mpi        
1208 –
1209 –      for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){
1210 –
1211 –        current_torsion = comp_stamps[i]->getTorsion( k );
1212 –        the_torsions[index].a = current_torsion->getA() + offset;
1213 –        the_torsions[index].b = current_torsion->getB() + offset;
1214 –        the_torsions[index].c = current_torsion->getC() + offset;
1215 –        the_torsions[index].d = current_torsion->getD() + offset;
1216 –
1217 –        exI = the_torsions[index].a;
1218 –        exJ = the_torsions[index].d;
1219 –
1220 –        
1221 –        // exclude_I must always be the smaller of the pair
1222 –        if( exI > exJ ){
1223 –          tempEx = exI;
1224 –          exI = exJ;
1225 –          exJ = tempEx;
1226 –        }
1227 –
1228 –
1229 – #ifdef IS_MPI
1230 –        
1231 –        the_excludes[(index + tot_bonds + tot_bends)*2] =    
1232 –          the_atoms[exI]->getGlobalIndex() + 1;
1233 –        the_excludes[(index + tot_bonds + tot_bends)*2 + 1] =
1234 –          the_atoms[exJ]->getGlobalIndex() + 1;
1235 –        
1236 – #else  // isn't MPI
1237 –        
1238 –        the_excludes[(index + tot_bonds + tot_bends)*2] =     exI + 1;
1239 –        the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1;
1240 –        // fortran indexes from 1 (hence the +1 in the indexing)
1241 – #endif  //is_mpi
1242 –        
1243 –
1244 –        // increment the index and repeat;
1245 –        index++;
1246 –      }
1247 –      offset += comp_stamps[i]->getNAtoms();
1248 –
1249 – #ifdef IS_MPI
1250 –      }
1251 – #endif //is_mpi      
1252 –
1253 –      molIndex++;
1254 –    }
1255 –  }
1256 –
1257 –  the_ff->initializeTorsions( the_torsions );
954   }
955  
956   void SimSetup::initFromBass( void ){

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